LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0754087 4.0754087 4.0754087 Created orthogonal box = (0 -49.243351 0) to (60.310541 49.243351 9.9826718) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7832026 6.071098 6.6551145 Created 1751 atoms using lattice units in orthogonal box = (0 -49.243351 0) to (60.310541 49.243351 9.9826718) create_atoms CPU = 0.001 seconds 1751 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7832026 6.071098 6.6551145 Created 1757 atoms using lattice units in orthogonal box = (0 -49.243351 0) to (60.310541 49.243351 9.9826718) create_atoms CPU = 0.001 seconds 1757 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.66697 ghost atom cutoff = 10.66697 binsize = 5.333485, bins = 12 19 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 10.66697 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 29 atoms, new total = 3479 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_861893969202_004#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.66697 ghost atom cutoff = 10.66697 binsize = 5.333485, bins = 12 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.66697 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 13.36 | 13.36 | 13.36 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9669.9162 0 -9669.9162 21960.489 106 0 -10285.052 0 -10285.052 -2261.6428 Loop time of 3.18757 on 1 procs for 106 steps with 3479 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9669.91621878539 -10285.0423361055 -10285.0517610248 Force two-norm initial, final = 536.10992 0.3645917 Force max component initial, final = 101.96936 0.048100574 Final line search alpha, max atom move = 1 0.048100574 Iterations, force evaluations = 106 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0207 | 3.0207 | 3.0207 | 0.0 | 94.77 Neigh | 0.14786 | 0.14786 | 0.14786 | 0.0 | 4.64 Comm | 0.0095724 | 0.0095724 | 0.0095724 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009402 | | | 0.29 Nlocal: 3479 ave 3479 max 3479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14251 ave 14251 max 14251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.09583e+06 ave 1.09583e+06 max 1.09583e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1095826 Ave neighs/atom = 314.98304 Neighbor list builds = 5 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.66697 ghost atom cutoff = 10.66697 binsize = 5.333485, bins = 12 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.66697 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.36 | 13.36 | 13.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106 0 -10285.052 0 -10285.052 -2261.6428 59294.937 110 0 -10285.264 0 -10285.264 17.898038 59157.678 Loop time of 0.12627 on 1 procs for 4 steps with 3479 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10285.0517610249 -10285.2624881881 -10285.2643591524 Force two-norm initial, final = 175.70493 4.1870468 Force max component initial, final = 163.42401 3.0823194 Final line search alpha, max atom move = 5.5376833e-05 0.00017068909 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12444 | 0.12444 | 0.12444 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034848 | 0.00034848 | 0.00034848 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001478 | | | 1.17 Nlocal: 3479 ave 3479 max 3479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14242 ave 14242 max 14242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.09664e+06 ave 1.09664e+06 max 1.09664e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1096636 Ave neighs/atom = 315.21587 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.66697 ghost atom cutoff = 10.66697 binsize = 5.333485, bins = 12 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.66697 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.02 | 13.02 | 13.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10285.264 0 -10285.264 17.898038 Loop time of 6.02e-07 on 1 procs for 0 steps with 3479 atoms 166.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.02e-07 | | |100.00 Nlocal: 3479 ave 3479 max 3479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14248 ave 14248 max 14248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.09722e+06 ave 1.09722e+06 max 1.09722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1097222 Ave neighs/atom = 315.38431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.66697 ghost atom cutoff = 10.66697 binsize = 5.333485, bins = 12 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.66697 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.02 | 13.02 | 13.02 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -10285.264 -10285.264 60.148028 98.501883 9.9849339 17.898038 17.898038 36.582033 83.4918 -66.379718 2.5780416 1924.43 Loop time of 7.31e-07 on 1 procs for 0 steps with 3479 atoms 410.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 3479 ave 3479 max 3479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14248 ave 14248 max 14248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 548611 ave 548611 max 548611 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.09722e+06 ave 1.09722e+06 max 1.09722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1097222 Ave neighs/atom = 315.38431 Neighbor list builds = 0 Dangerous builds = 0 3479 -10285.2643591524 eV 2.57804159688067 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03